Smiles O=C1(C(O)C(OC5(C(C1O)(C4(C(C(C3(O)(CC2(C(C(O)(C(C)C)CC2)CC3)(C)))CC4)(C)CC5))C))(C)C)
CAS number 100244-36-8
Polar Surface Area 107,22
calculated LogS -5,095
Molweight 506,721
calculated LogP 3,5028
H-Acceptors 6
H-Donors 4
Ro5 violations 1
Druglikeness -9,8427
DrugScore 0,2481291
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 1,5052
Rat Acute Toxicity 3,1823
Acute Oral Toxicity III
Caco-2 Permeability Caco2+
Caco-2 Permeability2 1,0243
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Inhibitor2 Inhibitor
Human Ether-a-go-go-Related Gene Inhibition Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition2 Non-inhibitor
CYP450 2C9 Substrate Non-substrate
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity2 0,8536
AMES Toxicity Non AMES toxic
CYP450 3A4 Substrate Substrate
CYP450 3A4 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 1A2 Inhibitor Non-inhibitor
CYP450 2D6 Substrate Non-substrate
Biodegradation Not ready biodegradable
Carcinogens Non-carcinogens
Blood-Brain Barrier BBB+
CYP Inhibitory Promiscuity Low CYP Inhibitory Promiscuity
Honey Bee Toxicity High HBT
Renal Organic Cation Transporter Non-inhibitor
Carcinogenicity (Three-class) Non-required
Human Intestinal Absorption HIA+
Structure 100244-36-8